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ENAMINE-ZINC06850351

 MMsINC code: MMs01705755
Type: Neutral
Formula: C21H16ClN3O3
SMILES:   Clc1nc2c(cc1CN1C(=O)C3(NC1=O)CCOc1c3cccc1)cccc2
InChI:   InChI=1/C21H16ClN3O3/c22-18-14(11-13-5-1-3-7-16(13)23-18)12-25-19(26)21(24-20(25)27)9-10-28-17-8-4-2-6-15(17)21/h1-8,11H,9-10,12H2,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.83 g/mol  logS: -5.60537  SlogP: 4.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887655  Sterimol/B1: 3.57665  Sterimol/B2: 3.74892  Sterimol/B3: 4.1463
  Sterimol/B4: 8.53101  Sterimol/L: 14.5544 
 
 Surface and Volume Properties
  Accessible surface: 575.204  Positive charged surface: 284.757  Negative charged surface: 284.7  Volume: 343.625
  Hydrophobic surface: 448.166  Hydrophilic surface: 127.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.